(2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-thiophen-2-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]cyclohexyl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-thiophen-2-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]cyclohexyl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]cyclohexanecarbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S,4R)-1-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-thiophen-2-ylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]cyclohexyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]cyclohexanecarbonyl]amino]-5-guanidino-valeric acid Formula: C56H87N19O13S MolecularWeight: 1266.47448

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

Isomeric SMILES

C1CCC(CC1)(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C56H87N19O13S/c57-35(15-7-21-64-53(58)59)44(79)69-36(16-8-22-65-54(60)61)49(84)74-24-10-18-41(74)50(85)75-30-33(77)27-42(75)48(83)67-29-43(78)68-39(28-34-14-11-25-89-34)45(80)71-40(31-76)46(81)70-38(26-32-12-3-1-4-13-32)47(82)73-56(19-5-2-6-20-56)52(88)72-37(51(86)87)17-9-23-66-55(62)63/h1,3-4,11-14,25,33,35-42,76-77H,2,5-10,15-24,26-31,57H2,(H,67,83)(H,68,78)(H,69,79)(H,70,81)(H,71,80)(H,72,88)(H,73,82)(H,86,87)(H4,58,59,64)(H4,60,61,65)(H4,62,63,66)/t33-,35-,36+,37+,38-,39+,40+,41+,42+/m1/s1